[
  {
    "molid": "mol21605",
    "smiles": "COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.599610328674316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.545804977416992,
        "relative_population": 0.4059318156132259
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1[NH2+]S(C)(=O)=O",
        "std_free_energy": -4.511763572692871,
        "relative_population": 0.053098240862596194
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.832983493804932,
        "relative_population": 0.5409699435241779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]